2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C13H12ClNO5 — CID 82019458

IUPAC2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C13H12ClNO5/c1-7(14)13(19)8-2-3-10-9(4-8)15(5-12(17)18)11(16)6-20-10/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyARXSBPPSWREYSM-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.31
Rot. Bonds4

About 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 82019458) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID82019458
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(Cl)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C13H12ClNO5/c1-7(14)13(19)8-2-3-10-9(4-8)15(5-12(17)18)11(16)6-20-10/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyARXSBPPSWREYSM-UHFFFAOYSA-N
XLogP1.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82019452
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 82019458) is 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid is CC(Cl)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2.
What is the InChIKey of 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is ARXSBPPSWREYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-7(14)13(19)8-2-3-10-9(4-8)15(5-12(17)18)11(16)6-20-10/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 297.69 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 82019458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).